NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467884 |
2kjn   |
16332 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kjn
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 254
_Distance_constraint_stats_list.Viol_count 2445
_Distance_constraint_stats_list.Viol_total 18990.328
_Distance_constraint_stats_list.Viol_max 2.055
_Distance_constraint_stats_list.Viol_rms 0.3477
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1869
_Distance_constraint_stats_list.Viol_average_violations_only 0.3884
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 LYS 46.509 2.055 10 20 [*********+**-*******]
1 3 ALA 89.012 2.055 10 20 [*****-***+**********]
1 4 LEU 102.467 2.034 12 20 [***********+-*******]
1 5 LEU 135.095 2.034 12 20 [***********+-*******]
1 6 ALA 108.516 1.986 11 20 [**********+*-*******]
1 7 LEU 91.917 1.873 5 20 [****+***************]
1 8 ALA 78.160 1.873 5 20 [***-+***************]
1 9 LEU 52.263 1.077 14 19 [*-**.********+******]
1 10 HIS 88.210 0.959 10 20 [*****-***+**********]
1 11 HIS 74.313 1.077 14 20 [*-***********+******]
1 12 LEU 34.633 0.910 17 18 "[***** ********.*+-**]"
1 13 ALA 42.295 0.971 10 20 [********-+**********]
1 14 HIS 56.078 0.993 16 19 "[-** ***********+****]"
1 15 LEU 32.857 1.150 6 19 "[*** *+*******-******]"
1 16 ALA 78.683 1.161 20 20 [************-******+]
1 17 LEU 83.982 2.015 10 20 [*********+*-********]
1 18 HIS 121.715 2.015 10 20 [*********+*-********]
1 19 LEU 68.110 1.161 20 20 [**************-****+]
1 20 ALA 41.613 0.726 18 9 "[-* * ** * . *+*2]"
1 21 LEU 20.462 0.968 19 8 "[- . * *1** *. +*]"
1 22 ALA 42.714 1.609 4 19 "[* *+******-*********]"
1 23 LEU 15.731 0.726 18 6 "[ - ** * . *+ 2]"
1 24 LYS 45.579 1.670 4 19 "[** +******-*********]"
1 25 LYS 73.473 1.774 20 20 [****-**************+]
1 26 ALA 39.919 1.774 20 18 "[***-* *********** *+]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LYS HA 1 3 ALA H 3.700 3.300 4.100 2.639 2.157 3.568 1.143 1 15 "[+ ******1 ****** *-]" 1
2 1 2 LYS QB 1 3 ALA H 4.300 3.700 6.100 2.618 1.645 3.848 2.055 10 13 "[ *** * +**-** ** *]" 1
3 1 2 LYS H 1 2 LYS HA 2.600 2.300 2.900 2.704 2.260 2.962 0.062 4 0 "[ . 1 . 2]" 1
4 1 2 LYS QE 1 3 ALA H 4.200 3.600 6.000 3.916 1.966 4.560 1.634 18 1 "[ . 1 . + 2]" 1
5 1 2 LYS QG 1 3 ALA H 3.900 3.500 5.300 3.272 1.914 4.278 1.586 5 7 "[ * + 1 -*. ***2]" 1
6 1 3 ALA HA 1 4 LEU H 4.100 3.500 4.900 2.503 2.150 3.514 1.350 8 19 "[**-****+******* ****]" 1
7 1 3 ALA MB 1 4 LEU H 4.100 3.500 5.900 2.951 1.910 3.720 1.590 5 11 "[** +* *1** .**-*2]" 1
8 1 3 ALA H 1 3 ALA MB 3.000 2.600 3.400 2.428 2.099 2.942 0.501 6 1 "[ .+ 1 . 2]" 1
9 1 3 ALA H 1 3 ALA HA 2.700 2.400 3.000 2.746 2.292 2.964 0.108 8 0 "[ . 1 . 2]" 1
10 1 3 ALA HA 1 3 ALA MB 2.800 2.400 3.200 2.131 2.107 2.150 0.293 9 0 "[ . 1 . 2]" 1
11 1 4 LEU HA 1 5 LEU H 4.300 3.700 5.100 2.765 2.206 3.561 1.494 10 16 "[*** * ** + ***-*****]" 1
12 1 4 LEU QB 1 5 LEU H 4.100 3.500 5.900 2.456 1.781 3.843 1.719 7 14 "[* * **+**1 *****- *2]" 1
13 1 4 LEU H 1 4 LEU QB 3.000 2.600 4.000 2.615 2.171 3.181 0.429 17 0 "[ . 1 . 2]" 1
14 1 4 LEU H 1 4 LEU HA 2.700 2.400 3.000 2.858 2.303 2.957 0.097 15 0 "[ . 1 . 2]" 1
15 1 4 LEU QD 1 5 LEU H 4.100 3.800 5.900 2.842 1.766 3.712 2.034 12 15 "[ ***. ** **+-***** *]" 1
16 1 4 LEU HG 1 5 LEU H 4.000 3.400 4.800 3.649 1.835 4.869 1.565 20 6 "[ * *. 1 * *- +]" 1
17 1 5 LEU HA 1 6 ALA H 4.100 3.500 4.900 2.529 2.076 3.573 1.424 8 17 "[*******+ 1*-*** ****]" 1
18 1 5 LEU QB 1 6 ALA H 4.100 3.500 5.900 2.870 1.832 3.914 1.668 12 11 "[ * *. * ***+* .*- *]" 1
19 1 5 LEU H 1 5 LEU HB2 2.600 2.300 2.900 2.701 2.108 3.697 0.797 13 2 "[ . - + . 2]" 1
20 1 5 LEU H 1 5 LEU HB3 3.000 2.600 3.400 3.306 2.561 4.084 0.684 13 3 "[ . * -1 + . 2]" 1
21 1 5 LEU H 1 5 LEU HA 2.600 2.300 2.900 2.789 2.299 2.961 0.061 20 0 "[ . 1 . 2]" 1
22 1 5 LEU QD 1 6 ALA H 4.100 3.700 5.900 2.897 1.714 3.659 1.986 11 11 "[** *. - 1+ ***** *]" 1
23 1 5 LEU HG 1 6 ALA H 3.900 3.500 4.300 3.498 2.102 4.996 1.398 14 13 "[* ****** * -+* **2]" 1
24 1 6 ALA HA 1 7 LEU H 4.200 3.600 5.000 2.808 2.185 3.565 1.415 17 15 "[****.-* 1******+ **]" 1
25 1 6 ALA MB 1 7 LEU H 4.100 3.500 5.900 2.473 1.774 3.734 1.726 18 15 "[*********** * .- +*2]" 1
26 1 6 ALA H 1 6 ALA MB 3.200 2.800 3.600 2.621 2.168 2.946 0.632 12 4 "[ . 1 + ** -]" 1
27 1 6 ALA H 1 6 ALA HA 2.700 2.400 3.000 2.719 2.282 2.963 0.118 10 0 "[ . 1 . 2]" 1
28 1 6 ALA HA 1 6 ALA MB 2.800 2.400 3.200 2.131 2.106 2.147 0.294 7 0 "[ . 1 . 2]" 1
29 1 7 LEU HA 1 8 ALA H 4.100 3.500 4.900 2.447 2.118 3.490 1.382 1 19 [+*-****************2] 1
30 1 7 LEU QB 1 8 ALA H 4.100 3.500 5.900 2.860 1.805 3.917 1.695 20 10 "[ ** . * * **-** +]" 1
31 1 7 LEU H 1 7 LEU HB3 3.500 2.900 4.300 3.355 2.468 3.920 0.432 14 0 "[ . 1 . 2]" 1
32 1 7 LEU H 1 7 LEU HB2 2.500 2.200 2.800 2.657 2.074 3.720 0.920 3 5 "[ + - * * *. 2]" 1
33 1 7 LEU H 1 7 LEU HA 2.700 2.400 3.000 2.844 2.300 2.959 0.100 3 0 "[ . 1 . 2]" 1
34 1 7 LEU QD 1 8 ALA H 4.100 3.700 5.900 3.002 1.827 3.731 1.873 5 9 "[ * -+ ** * ** . * 2]" 1
35 1 8 ALA HA 1 9 LEU H 3.200 2.900 3.500 3.427 3.322 3.536 0.036 16 0 "[ . 1 . 2]" 1
36 1 8 ALA H 1 9 LEU H 2.500 2.200 2.800 2.272 1.705 2.995 0.495 19 0 "[ . 1 . 2]" 1
37 1 8 ALA H 1 10 HIS H 4.000 3.400 4.800 3.945 2.793 4.930 0.607 10 1 "[ . + . 2]" 1
38 1 8 ALA HA 1 10 HIS H 4.000 3.400 4.800 5.088 4.796 5.201 0.401 8 0 "[ . 1 . 2]" 1
39 1 8 ALA MB 1 9 LEU H 2.900 2.600 4.200 2.778 2.475 3.006 0.125 10 0 "[ . 1 . 2]" 1
40 1 8 ALA H 1 8 ALA MB 3.000 2.600 3.400 2.563 2.157 2.996 0.443 13 0 "[ . 1 . 2]" 1
41 1 8 ALA H 1 8 ALA HA 2.600 2.300 2.900 2.766 2.292 2.971 0.071 9 0 "[ . 1 . 2]" 1
42 1 8 ALA HA 1 8 ALA MB 2.800 2.400 3.200 2.129 2.104 2.142 0.296 2 0 "[ . 1 . 2]" 1
43 1 8 ALA HA 1 11 HIS QB 3.200 2.800 3.600 2.699 1.831 3.739 0.969 15 6 "[* . *- 1 *+ *]" 1
44 1 9 LEU H 1 10 HIS H 2.500 2.200 2.800 2.564 2.268 2.949 0.149 15 0 "[ . 1 . 2]" 1
45 1 9 LEU H 1 11 HIS H 4.000 3.400 4.800 3.523 3.022 3.862 0.378 8 0 "[ . 1 . 2]" 1
46 1 9 LEU HA 1 10 HIS H 3.200 2.900 3.500 3.522 3.496 3.539 0.039 6 0 "[ . 1 . 2]" 1
47 1 9 LEU HA 1 11 HIS H 4.000 3.400 4.800 4.005 3.726 4.340 . 0 0 "[ . 1 . 2]" 1
48 1 9 LEU HA 1 12 LEU H 3.100 2.800 3.400 3.430 3.285 3.564 0.164 15 0 "[ . 1 . 2]" 1
49 1 9 LEU HA 1 13 ALA H 4.000 3.400 4.800 4.547 4.081 4.924 0.124 9 0 "[ . 1 . 2]" 1
50 1 9 LEU QB 1 10 HIS H 2.800 2.500 4.100 2.133 1.931 2.320 0.569 14 2 "[ . 1 +. - 2]" 1
51 1 9 LEU HA 1 12 LEU QB 3.100 2.800 4.400 3.453 2.928 4.051 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU H 1 11 HIS HD2 3.600 3.200 4.000 4.707 3.655 5.077 1.077 14 14 "[*- *.* **1***+* ** *]" 1
53 1 9 LEU H 1 10 HIS HD2 4.000 3.400 4.800 4.715 3.896 5.078 0.278 19 0 "[ . 1 . 2]" 1
54 1 9 LEU H 1 9 LEU QB 2.800 2.500 3.800 2.212 2.003 2.677 0.497 19 0 "[ . 1 . 2]" 1
55 1 9 LEU H 1 9 LEU HA 2.500 2.200 2.800 2.891 2.821 2.933 0.133 3 0 "[ . 1 . 2]" 1
56 1 9 LEU MD1 1 10 HIS H 4.000 3.600 5.400 3.958 2.646 4.194 0.954 18 1 "[ . 1 . + 2]" 1
57 1 9 LEU MD2 1 10 HIS H 3.700 3.300 5.100 3.900 3.073 4.218 0.227 16 0 "[ . 1 . 2]" 1
58 1 9 LEU HG 1 10 HIS H 3.600 3.200 4.000 4.544 3.434 4.959 0.959 10 16 "[****.*** +****.** *-]" 1
59 1 9 LEU QB 1 11 HIS QB 4.000 3.400 5.800 4.645 4.472 4.712 . 0 0 "[ . 1 . 2]" 1
60 1 10 HIS H 1 11 HIS H 2.500 2.200 2.800 2.624 2.353 2.819 0.019 4 0 "[ . 1 . 2]" 1
61 1 10 HIS H 1 12 LEU H 4.000 3.400 4.800 4.201 3.753 4.374 . 0 0 "[ . 1 . 2]" 1
62 1 10 HIS HA 1 11 HIS H 3.200 2.900 3.500 3.428 3.405 3.452 . 0 0 "[ . 1 . 2]" 1
63 1 10 HIS HA 1 12 LEU H 4.000 3.400 4.800 3.911 3.535 4.089 . 0 0 "[ . 1 . 2]" 1
64 1 10 HIS HA 1 13 ALA H 3.100 2.800 3.400 2.930 2.635 3.135 0.165 6 0 "[ . 1 . 2]" 1
65 1 10 HIS HA 1 14 HIS H 4.000 3.400 4.800 3.814 3.549 4.337 . 0 0 "[ . 1 . 2]" 1
66 1 10 HIS HB2 1 11 HIS H 3.100 2.800 3.400 2.784 2.407 4.059 0.659 6 2 "[ .+ 1 - 2]" 1
67 1 10 HIS HB3 1 11 HIS H 3.600 3.200 4.000 3.335 3.127 3.471 0.073 4 0 "[ . 1 . 2]" 1
68 1 10 HIS HB2 1 12 LEU H 4.000 3.400 4.800 5.063 4.915 5.230 0.430 6 0 "[ . 1 . 2]" 1
69 1 10 HIS HB3 1 12 LEU H 4.300 3.700 5.100 5.141 5.075 5.222 0.122 17 0 "[ . 1 . 2]" 1
70 1 10 HIS HA 1 13 ALA MB 3.100 2.800 4.400 2.054 1.856 2.380 0.944 10 18 "[ *******-+****.*****]" 1
71 1 10 HIS H 1 10 HIS HD2 3.400 3.100 3.700 2.778 2.359 3.192 0.741 18 7 "[-* ** * 1 .* + 2]" 1
72 1 10 HIS HB2 1 10 HIS HD2 3.100 2.700 3.500 3.260 2.774 4.005 0.505 6 1 "[ .+ 1 . 2]" 1
73 1 10 HIS HB2 1 10 HIS HE1 4.900 4.600 5.200 5.137 4.765 5.369 0.169 7 0 "[ . 1 . 2]" 1
74 1 10 HIS HB3 1 10 HIS HE1 4.900 4.600 5.200 4.855 4.739 5.352 0.152 15 0 "[ . 1 . 2]" 1
75 1 10 HIS HB3 1 10 HIS HD2 3.100 2.700 3.500 3.812 2.777 4.000 0.500 8 0 "[ . 1 . 2]" 1
76 1 10 HIS H 1 10 HIS HB2 2.500 2.200 2.800 2.454 2.200 3.536 0.736 15 2 "[ .- 1 + 2]" 1
77 1 10 HIS H 1 10 HIS HB3 3.600 3.000 4.400 3.439 2.151 3.625 0.849 6 2 "[ .+ 1 - 2]" 1
78 1 10 HIS H 1 10 HIS HA 2.500 2.200 2.800 2.759 2.689 2.849 0.049 15 0 "[ . 1 . 2]" 1
79 1 10 HIS H 1 11 HIS HD2 3.900 3.500 4.300 4.830 3.981 5.084 0.784 19 14 "[** *.**-*** *** *+2]" 1
80 1 11 HIS H 1 12 LEU H 2.500 2.200 2.800 2.797 2.588 2.887 0.087 5 0 "[ . 1 . 2]" 1
81 1 11 HIS H 1 13 ALA H 4.000 3.400 4.800 4.096 3.977 4.227 . 0 0 "[ . 1 . 2]" 1
82 1 11 HIS HA 1 12 LEU H 3.200 2.900 3.500 3.489 3.457 3.505 0.005 1 0 "[ . 1 . 2]" 1
83 1 11 HIS HA 1 13 ALA H 4.000 3.400 4.800 4.739 4.500 4.903 0.103 16 0 "[ . 1 . 2]" 1
84 1 11 HIS HA 1 14 HIS H 3.100 2.800 3.400 3.776 3.494 4.079 0.679 16 4 "[ * 1 *.+- 2]" 1
85 1 11 HIS QB 1 12 LEU H . 3.200 3.400 2.499 2.290 2.772 0.910 17 18 "[***** ********.*+-**]" 1
86 1 11 HIS QB 1 13 ALA H 4.000 3.700 4.800 4.444 4.195 4.602 . 0 0 "[ . 1 . 2]" 1
87 1 11 HIS HA 1 14 HIS QB 3.100 2.800 4.400 2.737 2.259 3.708 0.541 1 1 "[+ . 1 . 2]" 1
88 1 11 HIS H 1 11 HIS HD2 3.600 3.200 4.000 2.972 2.357 3.398 0.843 16 4 "[ * . 1 .+* -]" 1
89 1 11 HIS QB 1 11 HIS HD1 3.100 2.700 3.500 2.530 2.453 2.760 0.247 18 0 "[ . 1 . 2]" 1
90 1 11 HIS QB 1 11 HIS HE1 4.900 4.600 5.200 4.449 4.388 4.534 0.212 8 0 "[ . 1 . 2]" 1
91 1 11 HIS QB 1 11 HIS HD2 3.100 2.700 3.500 2.912 2.673 3.223 0.027 10 0 "[ . 1 . 2]" 1
92 1 11 HIS H 1 11 HIS HA 2.500 2.200 2.800 2.711 2.683 2.763 . 0 0 "[ . 1 . 2]" 1
93 1 12 LEU H 1 13 ALA H 2.500 2.200 2.800 2.347 2.209 2.504 . 0 0 "[ . 1 . 2]" 1
94 1 12 LEU H 1 14 HIS H 4.000 3.400 4.800 3.610 3.448 3.877 . 0 0 "[ . 1 . 2]" 1
95 1 12 LEU HA 1 13 ALA H 3.200 2.900 3.500 3.494 3.461 3.510 0.010 11 0 "[ . 1 . 2]" 1
96 1 12 LEU HA 1 14 HIS H 4.000 3.400 4.800 3.829 3.681 4.163 . 0 0 "[ . 1 . 2]" 1
97 1 12 LEU HA 1 15 LEU H 3.100 2.800 3.400 3.049 2.875 3.444 0.044 4 0 "[ . 1 . 2]" 1
98 1 12 LEU QB 1 13 ALA H 2.800 2.500 4.100 2.438 2.247 2.593 0.253 9 0 "[ . 1 . 2]" 1
99 1 12 LEU H 1 12 LEU QB 2.800 2.500 3.800 2.287 2.083 2.567 0.417 1 0 "[ . 1 . 2]" 1
100 1 12 LEU H 1 12 LEU HA 2.500 2.200 2.800 2.896 2.853 2.921 0.121 6 0 "[ . 1 . 2]" 1
101 1 12 LEU QD 1 13 ALA H 4.000 3.400 6.400 3.739 3.555 3.956 . 0 0 "[ . 1 . 2]" 1
102 1 12 LEU HG 1 13 ALA H 4.400 3.800 5.200 4.585 3.767 5.038 0.033 9 0 "[ . 1 . 2]" 1
103 1 12 LEU HA 1 14 HIS HD2 4.000 3.400 4.800 5.072 4.801 5.142 0.342 15 0 "[ . 1 . 2]" 1
104 1 13 ALA H 1 15 LEU H 4.000 3.400 4.800 4.308 4.116 4.456 . 0 0 "[ . 1 . 2]" 1
105 1 13 ALA H 1 14 HIS H 2.500 2.200 2.800 2.603 2.499 2.772 . 0 0 "[ . 1 . 2]" 1
106 1 13 ALA HA 1 14 HIS H 3.200 2.900 3.500 3.448 3.428 3.512 0.012 14 0 "[ . 1 . 2]" 1
107 1 13 ALA HA 1 15 LEU H 4.000 3.400 4.800 4.659 4.537 4.782 . 0 0 "[ . 1 . 2]" 1
108 1 13 ALA HA 1 16 ALA H 3.100 2.800 3.400 3.369 3.266 3.505 0.105 4 0 "[ . 1 . 2]" 1
109 1 13 ALA MB 1 14 HIS H 2.900 2.600 4.200 2.681 2.524 2.763 0.076 14 0 "[ . 1 . 2]" 1
110 1 13 ALA HA 1 16 ALA MB 3.200 2.900 4.500 2.049 1.929 2.261 0.971 10 20 [*********+***-******] 1
111 1 13 ALA H 1 13 ALA MB 3.000 2.600 3.400 2.218 2.128 2.283 0.472 20 0 "[ . 1 . 2]" 1
112 1 13 ALA H 1 13 ALA HA 2.500 2.200 2.800 2.796 2.765 2.829 0.029 1 0 "[ . 1 . 2]" 1
113 1 14 HIS H 1 15 LEU H 2.500 2.200 2.800 2.594 2.440 2.683 . 0 0 "[ . 1 . 2]" 1
114 1 14 HIS H 1 16 ALA H 4.000 3.400 4.800 3.463 3.416 3.526 . 0 0 "[ . 1 . 2]" 1
115 1 14 HIS HA 1 15 LEU H 3.200 2.900 3.500 3.529 3.501 3.546 0.046 17 0 "[ . 1 . 2]" 1
116 1 14 HIS HA 1 16 ALA H 4.000 3.400 4.800 4.001 3.874 4.158 . 0 0 "[ . 1 . 2]" 1
117 1 14 HIS HA 1 17 LEU H 3.100 2.800 3.400 2.943 2.807 3.120 . 0 0 "[ . 1 . 2]" 1
118 1 14 HIS HA 1 18 HIS H 4.000 3.400 4.800 4.552 4.409 4.756 . 0 0 "[ . 1 . 2]" 1
119 1 14 HIS HB3 1 15 LEU H 2.900 2.600 3.200 2.678 2.388 3.359 0.212 16 0 "[ . 1 . 2]" 1
120 1 14 HIS HB2 1 15 LEU H 3.600 3.200 4.000 3.887 3.770 4.084 0.084 14 0 "[ . 1 . 2]" 1
121 1 14 HIS HB3 1 16 ALA H 4.000 3.400 4.800 4.571 4.405 5.018 0.218 14 0 "[ . 1 . 2]" 1
122 1 14 HIS HB2 1 16 ALA H 4.300 3.700 5.100 5.381 5.328 5.469 0.369 4 0 "[ . 1 . 2]" 1
123 1 14 HIS H 1 14 HIS HD2 3.400 3.100 3.700 4.493 3.678 4.693 0.993 16 18 "[*** ****-**** *+****]" 1
124 1 14 HIS HB2 1 14 HIS HD2 3.100 2.700 3.500 3.682 3.583 3.788 0.288 14 0 "[ . 1 . 2]" 1
125 1 14 HIS HB3 1 14 HIS HE1 4.900 4.600 5.200 5.363 5.351 5.375 0.175 3 0 "[ . 1 . 2]" 1
126 1 14 HIS HB3 1 14 HIS HD2 3.100 2.700 3.500 2.733 2.717 2.754 . 0 0 "[ . 1 . 2]" 1
127 1 14 HIS HB2 1 14 HIS HE1 4.800 4.500 5.100 4.923 4.825 4.981 . 0 0 "[ . 1 . 2]" 1
128 1 14 HIS H 1 14 HIS HB2 3.500 2.900 4.300 3.029 2.846 3.431 0.054 16 0 "[ . 1 . 2]" 1
129 1 14 HIS H 1 14 HIS HB3 2.500 2.200 2.800 2.094 2.058 2.164 0.142 9 0 "[ . 1 . 2]" 1
130 1 14 HIS H 1 14 HIS HA 2.500 2.200 2.800 2.849 2.830 2.876 0.076 14 0 "[ . 1 . 2]" 1
131 1 14 HIS HA 1 17 LEU HB2 3.000 2.600 3.400 3.442 3.131 3.841 0.441 16 0 "[ . 1 . 2]" 1
132 1 14 HIS HE1 1 18 HIS HD2 3.900 3.500 4.300 3.680 3.034 4.513 0.466 3 0 "[ . 1 . 2]" 1
133 1 15 LEU H 1 16 ALA H 2.500 2.200 2.800 2.370 2.327 2.422 . 0 0 "[ . 1 . 2]" 1
134 1 15 LEU H 1 17 LEU H 4.000 3.400 4.800 3.778 3.726 3.875 . 0 0 "[ . 1 . 2]" 1
135 1 15 LEU HA 1 16 ALA H 3.200 2.900 3.500 3.409 3.390 3.426 . 0 0 "[ . 1 . 2]" 1
136 1 15 LEU HA 1 17 LEU H 4.000 3.400 4.800 4.011 3.921 4.123 . 0 0 "[ . 1 . 2]" 1
137 1 15 LEU HA 1 18 HIS H 3.100 2.800 3.400 3.628 3.547 3.741 0.341 4 0 "[ . 1 . 2]" 1
138 1 15 LEU HA 1 19 LEU H 4.000 3.400 4.800 4.023 3.825 4.264 . 0 0 "[ . 1 . 2]" 1
139 1 15 LEU QB 1 16 ALA H 2.800 2.500 4.100 2.514 2.397 2.588 0.103 4 0 "[ . 1 . 2]" 1
140 1 15 LEU H 1 15 LEU QB 2.800 2.400 3.800 2.251 2.150 2.314 0.250 4 0 "[ . 1 . 2]" 1
141 1 15 LEU H 1 15 LEU HA 2.500 2.200 2.800 2.825 2.811 2.844 0.044 10 0 "[ . 1 . 2]" 1
142 1 15 LEU MD1 1 16 ALA H 3.700 3.300 5.100 3.927 3.775 4.376 . 0 0 "[ . 1 . 2]" 1
143 1 15 LEU MD2 1 16 ALA H 4.000 3.600 5.400 4.142 3.798 4.282 . 0 0 "[ . 1 . 2]" 1
144 1 15 LEU HG 1 16 ALA H 3.600 3.200 4.000 5.001 3.405 5.150 1.150 6 19 "[*** *+*******-******]" 1
145 1 15 LEU H 1 16 ALA MB 4.500 3.900 6.300 4.048 3.984 4.112 . 0 0 "[ . 1 . 2]" 1
146 1 15 LEU H 1 16 ALA HA 4.300 3.700 5.100 5.073 5.036 5.096 . 0 0 "[ . 1 . 2]" 1
147 1 14 HIS HE1 1 15 LEU MD1 4.100 3.500 5.900 3.593 2.585 4.203 0.915 14 1 "[ . 1 +. 2]" 1
148 1 16 ALA H 1 17 LEU H 2.500 2.200 2.800 2.498 2.419 2.604 . 0 0 "[ . 1 . 2]" 1
149 1 16 ALA H 1 18 HIS H 4.000 3.400 4.800 4.434 4.374 4.501 . 0 0 "[ . 1 . 2]" 1
150 1 16 ALA HA 1 17 LEU H 3.200 2.900 3.500 3.459 3.436 3.478 . 0 0 "[ . 1 . 2]" 1
151 1 16 ALA HA 1 18 HIS H 4.000 3.400 4.800 4.486 4.367 4.570 . 0 0 "[ . 1 . 2]" 1
152 1 16 ALA HA 1 19 LEU H 3.100 2.800 3.400 3.456 3.410 3.509 0.109 10 0 "[ . 1 . 2]" 1
153 1 16 ALA MB 1 17 LEU H 3.200 2.900 4.500 2.747 2.669 2.803 0.231 4 0 "[ . 1 . 2]" 1
154 1 16 ALA HA 1 19 LEU QB 3.300 3.000 4.600 1.958 1.839 2.156 1.161 20 20 [*********-*********+] 1
155 1 16 ALA H 1 16 ALA MB 3.000 2.600 3.400 2.170 2.093 2.264 0.507 18 2 "[ . 1 - . + 2]" 1
156 1 16 ALA H 1 16 ALA HA 2.500 2.200 2.800 2.854 2.813 2.877 0.077 10 0 "[ . 1 . 2]" 1
157 1 17 LEU H 1 18 HIS H 2.500 2.200 2.800 2.797 2.716 2.839 0.039 4 0 "[ . 1 . 2]" 1
158 1 17 LEU H 1 19 LEU H 4.000 3.400 4.800 3.960 3.834 4.089 . 0 0 "[ . 1 . 2]" 1
159 1 17 LEU HA 1 18 HIS H 3.200 2.900 3.500 3.549 3.524 3.565 0.065 9 0 "[ . 1 . 2]" 1
160 1 17 LEU HA 1 19 LEU H 4.000 3.400 4.800 4.660 4.526 4.812 0.012 14 0 "[ . 1 . 2]" 1
161 1 17 LEU HA 1 20 ALA H 3.100 2.800 3.400 3.567 3.483 3.672 0.272 14 0 "[ . 1 . 2]" 1
162 1 17 LEU HA 1 21 LEU H 4.000 3.400 4.800 4.356 3.961 4.649 . 0 0 "[ . 1 . 2]" 1
163 1 17 LEU QB 1 18 HIS H 2.900 2.600 4.200 2.996 2.854 3.131 . 0 0 "[ . 1 . 2]" 1
164 1 17 LEU HA 1 20 ALA MB 3.100 2.800 4.400 2.499 2.120 2.819 0.680 10 2 "[ . - + . 2]" 1
165 1 17 LEU QD 1 18 HIS HD2 3.900 3.500 6.300 3.326 2.576 3.805 0.924 17 8 "[ * ** * -1 * . + *2]" 1
166 1 17 LEU QB 1 18 HIS HD2 3.600 3.200 5.000 4.281 4.084 4.409 . 0 0 "[ . 1 . 2]" 1
167 1 17 LEU HG 1 18 HIS HD2 4.100 3.500 4.900 3.962 3.119 5.077 0.381 20 0 "[ . 1 . 2]" 1
168 1 17 LEU H 1 17 LEU QB 2.800 2.500 3.800 2.060 2.032 2.103 0.468 1 0 "[ . 1 . 2]" 1
169 1 17 LEU H 1 17 LEU HA 2.500 2.200 2.800 2.795 2.776 2.809 0.009 15 0 "[ . 1 . 2]" 1
170 1 17 LEU QD 1 18 HIS H 3.900 3.500 6.300 2.534 1.790 3.084 1.710 17 17 "[** **** ***-* **+***]" 1
171 1 17 LEU HG 1 18 HIS H 4.400 3.800 5.200 2.357 1.785 3.210 2.015 10 20 [*********+********-*] 1
172 1 17 LEU HG 1 18 HIS HB2 4.000 3.400 4.800 4.504 4.188 5.009 0.209 19 0 "[ . 1 . 2]" 1
173 1 18 HIS H 1 19 LEU H 2.500 2.200 2.800 2.365 2.306 2.431 . 0 0 "[ . 1 . 2]" 1
174 1 18 HIS H 1 20 ALA H 4.000 3.400 4.800 3.567 3.490 3.625 . 0 0 "[ . 1 . 2]" 1
175 1 18 HIS HA 1 19 LEU H 3.200 2.900 3.500 3.475 3.466 3.488 . 0 0 "[ . 1 . 2]" 1
176 1 18 HIS HA 1 20 ALA H 4.000 3.400 4.800 3.647 3.570 3.742 . 0 0 "[ . 1 . 2]" 1
177 1 18 HIS HA 1 21 LEU H 3.100 2.800 3.400 2.908 2.751 3.075 0.049 2 0 "[ . 1 . 2]" 1
178 1 18 HIS HB3 1 19 LEU H 3.100 2.800 3.400 3.741 3.683 3.811 0.411 3 0 "[ . 1 . 2]" 1
179 1 18 HIS HB2 1 19 LEU H 3.600 3.200 4.000 3.735 3.624 3.854 . 0 0 "[ . 1 . 2]" 1
180 1 18 HIS HB3 1 20 ALA H 4.000 3.400 4.800 5.208 5.170 5.243 0.443 3 0 "[ . 1 . 2]" 1
181 1 18 HIS HB2 1 20 ALA H 4.300 3.700 5.100 5.107 5.073 5.148 0.048 7 0 "[ . 1 . 2]" 1
182 1 18 HIS H 1 18 HIS HD2 3.400 3.100 3.700 2.401 2.220 2.544 0.880 11 20 [**-*******+*********] 1
183 1 18 HIS HB2 1 18 HIS HE1 4.900 4.600 5.200 4.772 4.749 4.806 . 0 0 "[ . 1 . 2]" 1
184 1 18 HIS HB3 1 18 HIS HD2 3.100 2.700 3.500 2.803 2.754 2.848 . 0 0 "[ . 1 . 2]" 1
185 1 18 HIS HB3 1 18 HIS HE1 4.900 4.600 5.200 5.277 5.254 5.298 0.098 6 0 "[ . 1 . 2]" 1
186 1 18 HIS HB2 1 18 HIS HD2 3.100 2.700 3.500 3.902 3.873 3.928 0.428 11 0 "[ . 1 . 2]" 1
187 1 18 HIS H 1 18 HIS HB3 2.500 2.200 2.800 2.607 2.543 2.709 . 0 0 "[ . 1 . 2]" 1
188 1 18 HIS H 1 18 HIS HB2 3.600 3.000 4.400 3.660 3.627 3.682 . 0 0 "[ . 1 . 2]" 1
189 1 18 HIS H 1 18 HIS HA 2.500 2.200 2.800 2.901 2.884 2.914 0.114 4 0 "[ . 1 . 2]" 1
190 1 18 HIS HE1 1 19 LEU QD 3.100 2.700 5.500 2.037 1.874 2.501 0.826 18 18 "[*********1*** -**+**]" 1
191 1 19 LEU H 1 20 ALA H 2.500 2.200 2.800 2.541 2.422 2.607 . 0 0 "[ . 1 . 2]" 1
192 1 19 LEU H 1 21 LEU H 4.000 3.400 4.800 4.428 4.281 4.611 . 0 0 "[ . 1 . 2]" 1
193 1 19 LEU HA 1 20 ALA H 3.200 2.900 3.500 3.445 3.423 3.459 . 0 0 "[ . 1 . 2]" 1
194 1 19 LEU HA 1 21 LEU H 4.000 3.400 4.800 4.849 4.691 5.016 0.216 1 0 "[ . 1 . 2]" 1
195 1 19 LEU HA 1 22 ALA H 3.100 2.800 3.400 3.580 3.314 3.770 0.370 8 0 "[ . 1 . 2]" 1
196 1 19 LEU QB 1 20 ALA H 2.900 2.600 4.200 2.738 2.610 2.776 . 0 0 "[ . 1 . 2]" 1
197 1 19 LEU HA 1 22 ALA MB 3.400 3.100 4.700 2.348 2.045 2.690 1.055 16 19 "[* *************+-***]" 1
198 1 19 LEU H 1 19 LEU QB 2.700 2.400 3.700 2.157 2.080 2.483 0.320 17 0 "[ . 1 . 2]" 1
199 1 19 LEU H 1 19 LEU HA 2.500 2.200 2.800 2.798 2.777 2.837 0.037 10 0 "[ . 1 . 2]" 1
200 1 19 LEU QD 1 20 ALA H 4.200 3.600 6.600 3.864 3.792 4.036 . 0 0 "[ . 1 . 2]" 1
201 1 19 LEU HG 1 20 ALA H 4.300 3.700 5.100 5.049 4.125 5.199 0.099 9 0 "[ . 1 . 2]" 1
202 1 20 ALA H 1 21 LEU H 2.500 2.200 2.800 2.715 2.597 2.805 0.005 1 0 "[ . 1 . 2]" 1
203 1 20 ALA H 1 22 ALA H 4.000 3.400 4.800 3.873 3.712 4.069 . 0 0 "[ . 1 . 2]" 1
204 1 20 ALA HA 1 21 LEU H 3.200 2.900 3.500 3.520 3.506 3.529 0.029 20 0 "[ . 1 . 2]" 1
205 1 20 ALA HA 1 22 ALA H 4.000 3.400 4.800 4.438 4.308 4.553 . 0 0 "[ . 1 . 2]" 1
206 1 20 ALA HA 1 23 LEU H 3.100 2.800 3.400 3.335 3.172 3.477 0.077 1 0 "[ . 1 . 2]" 1
207 1 20 ALA HA 1 24 LYS H 4.000 3.400 4.800 3.933 3.511 4.658 . 0 0 "[ . 1 . 2]" 1
208 1 20 ALA MB 1 21 LEU H 2.800 2.500 4.100 2.156 1.996 2.308 0.504 1 1 "[+ . 1 . 2]" 1
209 1 20 ALA HA 1 23 LEU QB 3.100 2.800 4.400 2.528 2.074 2.880 0.726 18 5 "[ - * * . *+ 2]" 1
210 1 20 ALA H 1 20 ALA MB 3.000 2.600 3.400 2.169 2.068 2.299 0.532 19 2 "[ . - 1 . +2]" 1
211 1 20 ALA H 1 20 ALA HA 2.500 2.200 2.800 2.862 2.833 2.892 0.092 8 0 "[ . 1 . 2]" 1
212 1 21 LEU H 1 22 ALA H 2.500 2.200 2.800 2.765 2.661 2.867 0.067 2 0 "[ . 1 . 2]" 1
213 1 21 LEU H 1 23 LEU H 4.000 3.400 4.800 4.095 3.922 4.292 . 0 0 "[ . 1 . 2]" 1
214 1 21 LEU HA 1 22 ALA H 3.200 2.900 3.500 3.509 3.492 3.524 0.024 2 0 "[ . 1 . 2]" 1
215 1 21 LEU HA 1 23 LEU H 4.000 3.400 4.800 4.282 3.969 4.600 . 0 0 "[ . 1 . 2]" 1
216 1 21 LEU HA 1 24 LYS H 3.100 2.800 3.400 3.381 3.138 3.470 0.070 18 0 "[ . 1 . 2]" 1
217 1 21 LEU QB 1 22 ALA H 2.800 2.500 4.100 2.418 2.261 2.621 0.239 15 0 "[ . 1 . 2]" 1
218 1 21 LEU HA 1 24 LYS QB 3.200 2.900 4.500 2.625 1.932 4.303 0.968 19 7 "[ . * *1-* *. +*]" 1
219 1 21 LEU H 1 21 LEU QB 2.600 2.300 3.600 2.341 2.083 2.633 0.217 18 0 "[ . 1 . 2]" 1
220 1 21 LEU H 1 21 LEU HA 2.500 2.200 2.800 2.770 2.746 2.809 0.009 16 0 "[ . 1 . 2]" 1
221 1 21 LEU QD 1 22 ALA H 3.900 3.500 6.300 3.801 3.512 3.914 . 0 0 "[ . 1 . 2]" 1
222 1 22 ALA H 1 23 LEU H 2.500 2.200 2.800 2.711 2.579 2.825 0.025 6 0 "[ . 1 . 2]" 1
223 1 22 ALA H 1 24 LYS H 4.000 3.400 4.800 4.180 3.924 4.346 . 0 0 "[ . 1 . 2]" 1
224 1 22 ALA HA 1 23 LEU H 3.200 2.900 3.500 3.508 3.469 3.535 0.035 3 0 "[ . 1 . 2]" 1
225 1 22 ALA HA 1 24 LYS H 4.000 3.400 4.800 4.612 4.056 5.012 0.212 20 0 "[ . 1 . 2]" 1
226 1 22 ALA HA 1 25 LYS H 3.100 2.800 3.400 3.720 3.186 5.009 1.609 4 6 "[* +. * * -. *]" 1
227 1 22 ALA MB 1 23 LEU H 3.100 2.800 4.400 2.532 2.253 2.744 0.547 6 2 "[ .+ 1 . - 2]" 1
228 1 22 ALA H 1 22 ALA MB 3.000 2.600 3.400 2.185 2.054 2.253 0.546 17 3 "[ *. 1- . + 2]" 1
229 1 22 ALA H 1 22 ALA HA 2.500 2.200 2.800 2.794 2.773 2.835 0.035 5 0 "[ . 1 . 2]" 1
230 1 23 LEU H 1 24 LYS H 2.500 2.200 2.800 2.564 2.319 2.718 . 0 0 "[ . 1 . 2]" 1
231 1 23 LEU HA 1 24 LYS H 3.200 2.900 3.500 3.510 3.474 3.531 0.031 12 0 "[ . 1 . 2]" 1
232 1 23 LEU QB 1 24 LYS H 2.800 2.500 4.100 2.446 2.243 2.695 0.257 9 0 "[ . 1 . 2]" 1
233 1 23 LEU H 1 23 LEU HB2 2.500 2.200 2.800 2.210 2.076 2.487 0.124 18 0 "[ . 1 . 2]" 1
234 1 23 LEU H 1 23 LEU HB3 3.500 2.900 4.300 3.241 2.601 3.608 0.299 11 0 "[ . 1 . 2]" 1
235 1 23 LEU H 1 23 LEU HA 2.500 2.200 2.800 2.846 2.765 2.917 0.117 1 0 "[ . 1 . 2]" 1
236 1 23 LEU QD 1 24 LYS H 4.200 3.600 6.600 3.788 3.597 3.877 0.003 10 0 "[ . 1 . 2]" 1
237 1 24 LYS HA 1 25 LYS H 3.200 2.900 3.500 3.506 3.408 3.541 0.041 10 0 "[ . 1 . 2]" 1
238 1 24 LYS QB 1 25 LYS H 3.900 3.500 5.300 2.492 1.830 3.030 1.670 4 19 "[** +*-**************]" 1
239 1 24 LYS H 1 24 LYS QB 2.900 2.500 3.900 2.265 2.082 3.027 0.418 8 0 "[ . 1 . 2]" 1
240 1 24 LYS H 1 24 LYS HA 2.500 2.200 2.800 2.828 2.745 2.919 0.119 4 0 "[ . 1 . 2]" 1
241 1 24 LYS HA 1 24 LYS QD 4.100 3.500 4.900 3.636 2.191 4.065 1.309 8 1 "[ . + 1 . 2]" 1
242 1 24 LYS HA 1 24 LYS QG 2.700 2.400 3.600 2.244 1.971 3.355 0.429 17 0 "[ . 1 . 2]" 1
243 1 24 LYS QG 1 25 LYS H 3.900 3.500 5.300 4.056 2.087 4.506 1.413 10 1 "[ . + . 2]" 1
244 1 24 LYS QE 1 25 LYS H 4.300 3.700 6.100 4.093 3.235 4.507 0.465 1 0 "[ . 1 . 2]" 1
245 1 25 LYS HA 1 26 ALA H 3.900 3.500 4.300 2.548 2.116 3.571 1.384 12 15 "[***** *-**+**** *2]" 1
246 1 25 LYS H 1 25 LYS QB 3.000 2.600 4.000 2.770 2.273 3.450 0.327 18 0 "[ . 1 . 2]" 1
247 1 25 LYS H 1 25 LYS HA 2.600 2.300 2.900 2.690 2.270 2.964 0.064 11 0 "[ . 1 . 2]" 1
248 1 25 LYS HA 1 25 LYS QG 2.700 2.400 3.600 2.502 2.037 3.338 0.363 5 0 "[ . 1 . 2]" 1
249 1 25 LYS HA 1 25 LYS QD 4.100 3.500 4.900 3.416 1.779 4.455 1.721 3 6 "[ + . 1 ** .- **]" 1
250 1 25 LYS QG 1 26 ALA H 4.000 3.400 5.800 3.274 1.626 4.498 1.774 20 8 "[-* * * *1 * * +]" 1
251 1 25 LYS QE 1 26 ALA H 3.900 3.500 5.300 3.941 2.879 4.494 0.621 15 2 "[ - 1 + 2]" 1
252 1 26 ALA H 1 26 ALA MB 3.000 2.600 3.400 2.465 2.095 2.957 0.505 4 1 "[ +. 1 . 2]" 1
253 1 26 ALA H 1 26 ALA HA 2.700 2.400 3.000 2.869 2.289 2.959 0.111 12 0 "[ . 1 . 2]" 1
254 1 26 ALA HA 1 26 ALA MB 2.800 2.400 3.200 2.132 2.102 2.148 0.298 6 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 72
_Distance_constraint_stats_list.Viol_total 78.253
_Distance_constraint_stats_list.Viol_max 0.246
_Distance_constraint_stats_list.Viol_rms 0.0351
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0140
_Distance_constraint_stats_list.Viol_average_violations_only 0.0543
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 9 LEU 0.545 0.190 9 0 "[ . 1 . 2]"
1 10 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 HIS 1.239 0.246 17 0 "[ . 1 . 2]"
1 12 LEU 0.336 0.109 16 0 "[ . 1 . 2]"
1 13 ALA 0.422 0.190 9 0 "[ . 1 . 2]"
1 14 HIS 1.133 0.171 16 0 "[ . 1 . 2]"
1 15 LEU 1.239 0.246 17 0 "[ . 1 . 2]"
1 16 ALA 0.162 0.109 16 0 "[ . 1 . 2]"
1 17 LEU 0.366 0.091 16 0 "[ . 1 . 2]"
1 18 HIS 1.179 0.171 16 0 "[ . 1 . 2]"
1 19 LEU 0.036 0.031 12 0 "[ . 1 . 2]"
1 20 ALA 0.264 0.076 19 0 "[ . 1 . 2]"
1 21 LEU 0.437 0.091 16 0 "[ . 1 . 2]"
1 22 ALA 0.046 0.020 8 0 "[ . 1 . 2]"
1 23 LEU 0.036 0.031 12 0 "[ . 1 . 2]"
1 24 LYS 0.264 0.076 19 0 "[ . 1 . 2]"
1 25 LYS 0.122 0.051 2 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 9 LEU O 1 12 LEU H 1.800 . 2.300 1.618 1.404 1.869 0.096 6 0 "[ . 1 . 2]" 2
2 1 9 LEU O 1 13 ALA H 1.800 . 2.300 2.165 1.761 2.490 0.190 9 0 "[ . 1 . 2]" 2
3 1 10 HIS O 1 14 HIS H 1.800 . 2.300 1.602 1.502 2.001 . 0 0 "[ . 1 . 2]" 2
4 1 11 HIS O 1 15 LEU H 1.800 . 2.300 2.312 1.919 2.546 0.246 17 0 "[ . 1 . 2]" 2
5 1 12 LEU O 1 16 ALA H 1.800 . 2.300 1.578 1.391 1.834 0.109 16 0 "[ . 1 . 2]" 2
6 1 13 ALA O 1 17 LEU H 1.800 . 2.300 2.009 1.842 2.351 0.051 14 0 "[ . 1 . 2]" 2
7 1 14 HIS O 1 18 HIS H 1.800 . 2.300 2.355 2.279 2.471 0.171 16 0 "[ . 1 . 2]" 2
8 1 15 LEU O 1 19 LEU H 1.800 . 2.300 1.913 1.653 2.215 . 0 0 "[ . 1 . 2]" 2
9 1 16 ALA O 1 20 ALA H 1.800 . 2.300 1.875 1.670 2.135 . 0 0 "[ . 1 . 2]" 2
10 1 17 LEU O 1 21 LEU H 1.800 . 2.300 2.158 1.769 2.391 0.091 16 0 "[ . 1 . 2]" 2
11 1 18 HIS O 1 22 ALA H 1.800 . 2.300 1.631 1.480 2.031 0.020 8 0 "[ . 1 . 2]" 2
12 1 19 LEU O 1 23 LEU H 1.800 . 2.300 2.021 1.663 2.331 0.031 12 0 "[ . 1 . 2]" 2
13 1 20 ALA O 1 24 LYS H 1.800 . 2.300 1.699 1.424 2.349 0.076 19 0 "[ . 1 . 2]" 2
14 1 21 LEU O 1 25 LYS H 1.800 . 2.300 1.654 1.449 2.337 0.051 2 0 "[ . 1 . 2]" 2
stop_
save_
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